(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid

C12H22N4O4 — CID 107566361

IUPAC(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-2-3-9(11(18)19)15-12(20)14-8-10(17)16-6-4-13-5-7-16/h9,13H,2-8H2,1H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyBUNRWCPKPOOLPD-VIFPVBQESA-N
MW286.33 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid

(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid (PubChem CID 107566361) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid
PubChem CID107566361
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCC(=O)N1CCNCC1)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-2-3-9(11(18)19)15-12(20)14-8-10(17)16-6-4-13-5-7-16/h9,13H,2-8H2,1H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1
InChIKeyBUNRWCPKPOOLPD-VIFPVBQESA-N
XLogP-1.03
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408281
1-(2-oxo-2-piperazin-1-ylethyl)-3-propan-2-ylurea
CID 61176089
3-hydroxy-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 61408614
(2R)-3,3-dimethyl-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]butanoic acid
CID 103927700
(2R)-2-[(2-piperazin-1-ylacetyl)amino]pentanoic acid
CID 103869909
(2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]pentanoic acid
CID 107566284
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206
3-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]propanoic acid
CID 113406386
2-[[2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]acetyl]amino]acetic acid
CID 61408091
2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)butanamide
CID 28708756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid (CID 107566361) is (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCC(=O)N1CCNCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid?
The InChIKey is BUNRWCPKPOOLPD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4O4/c1-2-3-9(11(18)19)15-12(20)14-8-10(17)16-6-4-13-5-7-16/h9,13H,2-8H2,1H3,(H,18,19)(H2,14,15,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid has a molecular weight of 286.33 g/mol, XLogP of -1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-oxo-2-piperazin-1-ylethyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).